3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one

C19H18N4O2 — CID 56810086

IUPAC3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H18N4O2/c24-18-16-4-2-1-3-14(16)13-17(21-18)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h1-8,13H,9-12H2,(H,21,24)
InChIKeyOLMNUWRMQGCRJQ-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one

3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one (PubChem CID 56810086) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
PubChem CID56810086
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H18N4O2/c24-18-16-4-2-1-3-14(16)13-17(21-18)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h1-8,13H,9-12H2,(H,21,24)
InChIKeyOLMNUWRMQGCRJQ-UHFFFAOYSA-N
XLogP1.89
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one (CID 56810086) is 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
The InChIKey is OLMNUWRMQGCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18-16-4-2-1-3-14(16)13-17(21-18)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h1-8,13H,9-12H2,(H,21,24).
What are the key properties of 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one has a molecular weight of 334.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 56810086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).